5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

C19H17FN8S — CID 59589285

IUPAC5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1ncsc1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H17FN8S/c20-5-16(12-2-4-27(8-12)19-15(6-21)25-11-29-19)28-9-13(7-26-28)17-14-1-3-22-18(14)24-10-23-17/h1,3,7,9-12,16H,2,4-5,8H2,(H,22,23,24)/t12-,16?/m0/s1
InChIKeyRFJXUTMEOFMZMS-HKALDPMFSA-N
MW408.47 g/mol
LogP3.19
Rot. Bonds5

About 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 59589285) has the molecular formula C19H17FN8S and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
PubChem CID59589285
Molecular FormulaC19H17FN8S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1ncsc1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H17FN8S/c20-5-16(12-2-4-27(8-12)19-15(6-21)25-11-29-19)28-9-13(7-26-28)17-14-1-3-22-18(14)24-10-23-17/h1,3,7,9-12,16H,2,4-5,8H2,(H,22,23,24)/t12-,16?/m0/s1
InChIKeyRFJXUTMEOFMZMS-HKALDPMFSA-N
XLogP3.19
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (CID 59589285) is 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is N#Cc1ncsc1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is RFJXUTMEOFMZMS-HKALDPMFSA-N. The full InChI is InChI=1S/C19H17FN8S/c20-5-16(12-2-4-27(8-12)19-15(6-21)25-11-29-19)28-9-13(7-26-28)17-14-1-3-22-18(14)24-10-23-17/h1,3,7,9-12,16H,2,4-5,8H2,(H,22,23,24)/t12-,16?/m0/s1.
What are the key properties of 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?
5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 59589285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).